Vibrational and thermal properties of ZnX (X = Se, Te): Density functional theory (LDA and GGA) versus experiment

Article

关键词: AB-INITIO CALCULATION;    SEMICLOSED AMPOULES;    PERTURBATION-THEORY;    PHONON-DISPERSION;    LATTICE-DYNAMICS;    VAPOR TRANSPORT;    ZNSE;    ZNTE;    SEMICONDUCTORS;    PSEUDOPOTENTIALS;   

DOI  :  10.1103/PhysRevB.85.035208

来源: SCIE

【 摘 要 】

We calculated the phonon dispersion relations of ZnX (X = Se, Te) employing ab initio techniques. These relations have been used to evaluate the temperature dependence of the respective heat capacities of crystals with varied isotopic compositions. These results have been compared with measurements performed on crystals down to 2 K. The calculated and measured data are generally in excellent agreement with each other. Trends in the phonon dispersion relations and the corresponding densities of states for the zinc chalcogenide series of zinc-blende-type materials are discussed.

【 授权许可】

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